2-Penta-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene

Details

• Internal ID: b1125890-8d5d-4b20-8efd-71e6e858110f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 2-penta-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
• SMILES (Canonical): C#CC#CC=C1C=CC2(O1)CC=CO2
• SMILES (Isomeric): C#CC#CC=C1C=CC2(O1)CC=CO2
• InChI: InChI=1S/C12H8O2/c1-2-3-4-6-11-7-9-12(14-11)8-5-10-13-12/h1,5-7,9-10H,8H2
• InChI Key: FQJAALZPVDZKMY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈O₂
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.052429494 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	+	0.8715	87.15%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.4034	40.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9108	91.08%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7213	72.13%
P-glycoprotein inhibitior	-	0.9779	97.79%
P-glycoprotein substrate	-	0.9096	90.96%
CYP3A4 substrate	-	0.5326	53.26%
CYP2C9 substrate	-	0.5947	59.47%
CYP2D6 substrate	-	0.7979	79.79%
CYP3A4 inhibition	-	0.9432	94.32%
CYP2C9 inhibition	-	0.8868	88.68%
CYP2C19 inhibition	-	0.7847	78.47%
CYP2D6 inhibition	-	0.9446	94.46%
CYP1A2 inhibition	-	0.7578	75.78%
CYP2C8 inhibition	-	0.8009	80.09%
CYP inhibitory promiscuity	-	0.7113	71.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7417	74.17%
Carcinogenicity (trinary)	Warning	0.3788	37.88%
Eye corrosion	+	0.5872	58.72%
Eye irritation	+	0.7755	77.55%
Skin irritation	+	0.7019	70.19%
Skin corrosion	-	0.6377	63.77%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6775	67.75%
Micronuclear	-	0.6341	63.41%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5390	53.90%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7225	72.25%
Acute Oral Toxicity (c)	III	0.5767	57.67%
Estrogen receptor binding	-	0.5441	54.41%
Androgen receptor binding	-	0.7210	72.10%
Thyroid receptor binding	-	0.5794	57.94%
Glucocorticoid receptor binding	+	0.6318	63.18%
Aromatase binding	-	0.4844	48.44%
PPAR gamma	+	0.5971	59.71%
Honey bee toxicity	-	0.8133	81.33%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.6671	66.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.98%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.71%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	91.40%	89.63%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.78%	80.96%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.47%	88.84%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.31%	95.56%

Plants that contains it

• Leucanthemum monspeliense

Cross-Links

• PubChem: 162983411
• LOTUS: LTS0272045
• wikiData: Q104999676